1         ******************************************************
          *            GAMESS VERSION =  6 JUN 1999            *
          *             FROM IOWA STATE UNIVERSITY             *
          * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
          *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
          *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
          *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
          *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
          *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION*******
          *      PC GAMESS version 6.5, build number 3170      *
          *   Compiled on    Tuesday,   14-12-2004, 16:34:26   *
          *      Intel specific optimization, bug fixes,       *
          *    code changes, and additional functionality -    *
          *  copyright (c) 1994, 2004 by Alex. A. Granovsky,   *
          *        Laboratory of Chemical Cybernetics,         *
          *      Moscow State University, Moscow, Russia.      *
          *   Some parts of this program include code due to   *
          * work of Jim Kress, Peter Burger, and Robert Ponec. *
          ******************************************************
          *                   PC GAMESS URLs:                  *
          * http://classic.chem.msu.su/gran/gamess/index.html  *
          * http://quantum-2.chem.msu.ru/gran/gamess/index.html*
          *          E-mail: gran@classic.chem.msu.su          *
          *   This program may not be redistributed without    *
          * the specific, written permission of its developers.*
          ******************************************************


 AMD Athlon / OS/2  PC GAMESS version running under OS/2.
 Running on AMD CPU  :  CPU Generation  7, Family  6, Model  8, Stepping  1
 CPU Brand String    :  AMD Athlon(tm) XP 2600+                         
 CPU Features        :  CMOV, MMX, SSE                                    
 Data cache size     :  L1 64 KB, L2  256 KB
 Operating System successfully passed SSE support test.


 EXECUTION OF GAMESS BEGUN 19:33:17 LT  14-JAN-2005

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=3 $END                      
 INPUT CARD> $SYSTEM TIMLIM=2 MEMORY=100000 $END                                            
 INPUT CARD> $STATPT OPTTOL=1.0E-5  $END                                                    
 INPUT CARD> $BASIS  GBASIS=STO NGAUSS=2 $END                                               
 INPUT CARD> $GUESS  GUESS=HUCKEL $END                                                      
 INPUT CARD> $DATA                                                                          
 INPUT CARD>cc-pVTZ TEST                                                                    
 INPUT CARD>Cnv  2                                                                          
 INPUT CARD>                                                                                
 INPUT CARD>O                                                                               
 INPUT CARD>H 1 rCH                                                                         
 INPUT CARD>H 1 rCH 2 aHCH                                                                  
 INPUT CARD>                                                                                
 INPUT CARD>rCH=1.09                                                                        
 INPUT CARD>aHCH=110.0                                                                      
 INPUT CARD> $END                                                                           
     200000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=STO          IGAUSS=       2      POLAR=NONE    
     NDFUNC=       0     DIFFSP=       F
     NPFUNC=       0      DIFFS=       F


     RUN TITLE
     ---------
 cc-pVTZ TEST                                                                    

 THE POINT GROUP OF THE MOLECULE IS CNV     
 THE ORDER OF THE PRINCIPAL AXIS IS     2

 YOUR FULLY SUBSTITUTED Z-MATRIX IS
 O   
 H        1   1.0900000
 H        1   1.0900000    2   110.0000000

 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
 IXX=       0.700   IYY=       1.607   IZZ=       2.307

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 O           8.0     0.0000000000        0.0000000000       -0.1322222494
 H           1.0    -1.6872904675        0.0000000000        1.0492312551
 H           1.0     1.6872904675        0.0000000000        1.0492312551

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    O              H              H         

  1  O               0.0000000      1.0900000 *    1.0900000 *  
  2  H               1.0900000 *    0.0000000      1.7857515 *  
  3  H               1.0900000 *    1.7857515 *    0.0000000    

  * ... LESS THAN  3.000


     ATOMIC BASIS SET
     ----------------
 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

 SHELL TYPE PRIM    EXPONENT          CONTRACTION COEFFICIENTS

 O         

   1   S    1      49.980971    5.762512 (  0.430128) 
   1   S    2       8.896588    2.492540 (  0.678914) 

   2   L    3       1.945237    0.058076 (  0.049472)     1.675081 (  0.511541) 
   2   L    4       0.493363    0.404356 (  0.963782)     0.361187 (  0.612820) 

 H         

   4   S    5       1.309756    0.375320 (  0.430128) 
   4   S    6       0.233136    0.162342 (  0.678914) 

 TOTAL NUMBER OF SHELLS              =    4
 TOTAL NUMBER OF BASIS FUNCTIONS     =    7
 NUMBER OF ELECTRONS                 =   10
 CHARGE OF MOLECULE                  =    0
 STATE MULTIPLICITY                  =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =    5
 NUMBER OF OCCUPIED ORBITALS (BETA ) =    5
 TOTAL NUMBER OF ATOMS               =    3
 THE NUCLEAR REPULSION ENERGY IS        8.0640725296

     $CONTRL OPTIONS
     ---------------
     SCFTYP=RHF          RUNTYP=OPTIMIZE     EXETYP=RUN     
     MPLEVL=       0     LOCAL =NONE         UNITS =ANGS    
     MULT  =       1     ICHARG=       0     MAXIT =      30
     NPRINT=       7     IREST =       0     COORD =ZMT     
     ECP   =NONE         NORMF =       0     NORMP =       0
     ITOL  =      20     ICUT  =       9     NZVAR =       3
     NOSYM =       0     INTTYP=POPLE        GEOM  =INPUT   
     PLTORB=       F     MOLPLT=       F     RPAC  =       F
     AIMPAC=       F     FRIEND=             CITYP =NONE    
     DFTTYP=NONE    

     $SYSTEM OPTIONS
     ---------------
     KDIAG =       0     MEMORY=   200000     TIMLIM=      120.0 SEC.
     COREFL=       F     PTIME =        F     XDR   =       F
     BALTYP=LOOP    

          ----------------
          PROPERTIES INPUT
          ----------------

     MOMENTS            FIELD           POTENTIAL          DENSITY
 IEMOM =       1   IEFLD =       0   IEPOT =       0   IEDEN =       0
 WHERE =COMASS     WHERE =NUCLEI     WHERE =NUCLEI     WHERE =NUCLEI  
 OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH    
 IEMINT=       0   IEFINT=       0                     IEDINT=       0
                                                       MORB  =       0

          EXTRAPOLATION IN EFFECT

          ----------------------
          INTEGRAL INPUT OPTIONS
          ----------------------
 NOPK  =       1 NORDER=       0 SCHWRZ=       F

 ATTENTION! AO INTEGRALS WILL BE PACKED.
 THRESHOLD FOR PACKING PKTHR =  0.10000000D-01

     -------------------------------
     INTEGRAL TRANSFORMATION OPTIONS
     -------------------------------
     NWORD  =       0     CUTOFF = 1.0E-09
     MPTRAN =       0     DIRTRF =       F
     AOINTS =DUP          IREST  =       0

   --- ENCODED Z MATRIX ---
 COORD    TYPE     I    J    K    L    M    N
     1       1     3    1
     2       1     2    1
     3       2     2    1    3

 THE DETERMINANT OF THE G MATRIX IS 10**(    -1)


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -              COORDINATE      COORDINATE
 NO.     TYPE      I    J    K    L    M    N        (BOHR,RAD)       (ANG,DEG)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           2.0598013       1.0900000
     2 STRETCH     2    1                           2.0598013       1.0900000
     3 BEND        2    1    3                      1.9198622     110.0000000

     ------------------------------------------
     THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4
     ------------------------------------------

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A1  =   4      A2  =   0      B1  =   2      B2  =   1

 ..... DONE SETTING UP THE RUN .....

 CPU        TIME:   STEP =      0.22 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.27 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     81.02%,  TOTAL =     127.31%


          -----------------------------
          STATIONARY POINT LOCATION RUN
          -----------------------------

 OBTAINING INITIAL HESSIAN, HESS=GUESS   
 DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS
     1  0.2797     2  0.2797     3  0.1838

          PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
          METHOD =QA                  UPHESS =BFGS    
          NNEG   =         0          NFRZ   =         0
          NSTEP  =        20          IFOLOW =         1
          HESS   =GUESS               RESTAR =         F
          IHREP  =         0          HSSEND =         F
          NPRT   =         0          NPUN   =         0
          OPTTOL = 1.000E-05          RMIN   = 1.500E-03
          RMAX   = 1.000E-01          RLIM   = 7.000E-02
          DXMAX  = 3.000E-01          PURIFY =         F
          MOVIE  =         F          TRUPD  =         T
          TRMAX  = 5.000E-01          TRMIN  = 5.000E-02
          ITBMAT =        10          STPT   =         F
          STSTEP = 1.000E-02          PROJCT=          T
          MAXDII =        20          NSKIP  =         2
1NSERCH=   0

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0699690062
 H           1.0   0.8928757283   0.0000000000   0.5552293094

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0699690062
 H           1.0  -0.8928757283   0.0000000000   0.5552293094
 H           1.0   0.8928757283   0.0000000000   0.5552293094


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -              COORDINATE      COORDINATE
 NO.     TYPE      I    J    K    L    M    N        (BOHR,RAD)       (ANG,DEG)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           2.0598013       1.0900000
     2 STRETCH     2    1                           2.0598013       1.0900000
     3 BEND        2    1    3                      1.9198622     110.0000000

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 O   
 H        1   1.0900000
 H        1   1.0900000    2   110.0000000

          ********************
          1 ELECTRON INTEGRALS
          ********************
 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.04 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     110.89%

          -------------
          GUESS OPTIONS
          -------------
          GUESS =HUCKEL            NORB  =       0          NORDER=       0
          MIX   =       F          PRTMO =       F          SYMDEN=       F
          TOLZ  = 1.0E-08          TOLE  = 1.0E-05

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES      2471 WORDS.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
     5 ORBITALS ARE OCCUPIED (    1 CORE ORBITALS).
     2=A1       3=B1       4=A1       5=B2       6=B1       7=A1  
 ...... END OF INITIAL ORBITAL SELECTION ......

 CPU        TIME:   STEP =      0.03 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =        0.3 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    104.17%,  TOTAL =     110.29%

          --------------------
          2 ELECTRON INTEGRALS
          --------------------

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING    4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   34403 WORDS OF MEMORY.
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    2
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =   34
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =   34
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =                 141
          1 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.03 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.02 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    156.25%,  TOTAL =     112.85%

          -------------------
          RHF SCF CALCULATION
          -------------------

     NUCLEAR ENERGY =         8.0640725296
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=F  DEM=F  SOSCF=F
     DENSITY CONV=  1.00E-05
     MEMORY REQUIRED FOR RHF STEP=      7938 WORDS.

 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  0   -72.533607303   -72.533607303   0.551171006   0.000000000
   2  1  0   -72.701692729    -0.168085426   0.180199431   0.000000000
   3  2  0   -72.716516691    -0.014823962   0.060033054   0.000000000
   4  3  0   -72.718364182    -0.001847490   0.021424478   0.000000000
   5  0  0   -72.718670867    -0.000306685   0.033717863   0.000000000
   6  1  0   -72.718638016     0.000032851   0.008825055   0.000000000
   7  2  0   -72.718725313    -0.000087297   0.004680704   0.000000000
   8  3  0   -72.718743507    -0.000018194   0.002149511   0.000000000
   9  0  0   -72.718747473    -0.000003966   0.001898519   0.000000000
  10  1  0   -72.718748595    -0.000001123   0.000041899   0.000000000
  11  2  0   -72.718748596    -0.000000001   0.000013648   0.000000000
  12  3  0   -72.718748596     0.000000000   0.000004923   0.000000000

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       0.0 SECONDS (       0.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL ENERGY IS      -72.7187485963 AFTER  12 ITERATIONS

          ------------
          EIGENVECTORS
          ------------

                      1          2          3          4          5
                  -19.5958    -1.1787    -0.5429    -0.3933    -0.3457
                     A1         A1         B1         A1         B2  
    1  O   1  S   0.986784  -0.273867   0.000000   0.118030   0.000000
    2  O   1  S   0.050486   0.865708   0.000000  -0.502874   0.000000
    3  O   1  X   0.000000   0.000000   0.583051   0.000000   0.000000
    4  O   1  Y   0.000000   0.000000   0.000000   0.000000   1.000000
    5  O   1  Z   0.005230   0.083992   0.000000   0.749211   0.000000
    6  H   2  S  -0.010082   0.166851  -0.462217   0.334820   0.000000
    7  H   3  S  -0.010082   0.166851   0.462217   0.334820   0.000000

                      6          7
                    0.5115     0.6579
                     A1         B1  
    1  O   1  S  -0.142622   0.000000
    2  O   1  S   0.695172   0.000000
    3  O   1  X   0.000000   0.942166
    4  O   1  Y   0.000000   0.000000
    5  O   1  Z   0.727886   0.000000
    6  H   2  S  -0.708980   0.718784
    7  H   3  S  -0.708980  -0.718784
 ...... END OF RHF CALCULATION ......

 CPU        TIME:   STEP =      0.03 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    104.17%,  TOTAL =     112.18%


                         ------------------------------
                         properties for the RHF density
                         ------------------------------

          -----------------
          ENERGY COMPONENTS
          -----------------

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =    -117.4526911780
                TWO ELECTRON ENERGY =      36.6698700521
           NUCLEAR REPULSION ENERGY =       8.0640725296
                                      ------------------
                       TOTAL ENERGY =     -72.7187485963

 ELECTRON-ELECTRON POTENTIAL ENERGY =      36.6698700521
  NUCLEUS-ELECTRON POTENTIAL ENERGY =    -189.0721433708
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =       8.0640725296
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -144.3382007890
               TOTAL KINETIC ENERGY =      71.6194521928
                 VIRIAL RATIO (V/T) =       2.0153491317

  ...... PI ENERGY ANALYSIS ......

 ENERGY ANALYSIS:
            FOCK ENERGY=    -44.1129524082
          BARE H ENERGY=   -117.4526911780
     ELECTRONIC ENERGY =    -80.7828217931
         KINETIC ENERGY=     71.6194521928
          N-N REPULSION=      8.0640725296
           TOTAL ENERGY=    -72.7187492635
        SIGMA PART(1+2)=    -73.2232754934
               (K,V1,2)=     66.7202469152   -169.7453256363     29.8018032277
           PI PART(1+2)=     -7.5595462997
               (K,V1,2)=      4.8992052775    -19.3268177345      6.8680661572
  SIGMA SKELETON, ERROR=    -65.1592029638      0.0000000000
             MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
 ...... END OF PI ENERGY ANALYSIS ......

          ---------------------------------------
          MULLIKEN AND LOWDIN POPULATION ANALYSES
          ---------------------------------------

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             2.001868   1.644237   0.980812   1.537440   2.000000
    2            -0.000934   0.177881   0.509594   0.231280   0.000000
    3            -0.000934   0.177881   0.509594   0.231280   0.000000

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  O   1  S     1.99525     1.99334
              2  O   1  S     1.84445     1.75186
              3  O   1  X     0.98081     1.00233
              4  O   1  Y     2.00000     2.00000
              5  O   1  Z     1.34384     1.35718
              6  H   2  S     0.91782     0.94764
              7  H   3  S     0.91782     0.94764

          ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
          (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

             1           2           3

    1    7.6965191
    2    0.2339191   0.7073803
    3    0.2339191  -0.0234781   0.7073803

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 O             8.164357   -0.164357         8.104715   -0.104715
    2 H             0.917821    0.082179         0.947642    0.052358
    3 H             0.917821    0.082179         0.947642    0.052358

          -------------------------------
          BOND ORDER AND VALENCE ANALYSIS     BOND ORDER THRESHOLD=0.050
          -------------------------------

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  1.090  0.983        1   3  1.090  0.983

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 O                 1.966       1.966       0.000
    2 H                 0.993       0.993       0.000
    3 H                 0.993       0.993       0.000

          ---------------------
          ELECTROSTATIC MOMENTS
          ---------------------

 POINT   1           X           Y           Z (BOHR)    CHARGE
                 0.000000    0.000000    0.000000        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
     0.000000    0.000000    1.294158    1.294158
 ...... END OF PROPERTY EVALUATION ......

 CPU        TIME:   STEP =      0.03 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    104.17%,  TOTAL =     111.61%
 ......END OF NBO ANALYSIS......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.02 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     106.53%

 BEGINNING ONE ELECTRON GRADIENT...
 ..... END OF 1-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     104.17%

          ----------------------
          GRADIENT OF THE ENERGY
          ----------------------
 SCHWARZ SCREENING SKIPPED          0 BLOCKS, COMPUTED         27 BLOCKS

 ...... END OF 2-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     104.17%

          NSERCH=  0     ENERGY=     -72.7187486

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
 --------------------------------------------------------------
  1  O            8.0     0.0000000     0.0000000    -0.0555312
  2  H            1.0    -0.0956361     0.0000000     0.0277656
  3  H            1.0     0.0956361     0.0000000     0.0277656


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -            COORDINATE        GRADIENT
 NO.     TYPE      I    J    K    L    M    N       (ANG,DEG)     (H/B,H/RAD)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           1.0900000       0.0942662
     2 STRETCH     2    1                           1.0900000       0.0942662
     3 BEND        2    1    3                    110.0000000       0.0661410

          MAXIMUM GRADIENT =  0.0942662    RMS GRADIENT = 0.0859203
          FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH         =   0.597235
          TRIM/QA LAMBDA FOR NON-TS MODES =  -0.24044098
          TRIM/QA STEP HAS LENGTH         =   0.300000
          RADIUS OF STEP TAKEN=   0.30000  CURRENT TRUST RADIUS=   0.30000
          TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
          THE ROOT MEAN SQUARE ERROR IN ITERATION   1 IS   0.01462659
          THE ROOT MEAN SQUARE ERROR IN ITERATION   2 IS   0.00005307
          THE ROOT MEAN SQUARE ERROR IN ITERATION   3 IS   0.00000000
1NSERCH=   1

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0707156589
 H           1.0   0.7674384533   0.0000000000   0.5611542674

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0707156589
 H           1.0  -0.7674384533   0.0000000000   0.5611542674
 H           1.0   0.7674384533   0.0000000000   0.5611542674


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -              COORDINATE      COORDINATE
 NO.     TYPE      I    J    K    L    M    N        (BOHR,RAD)       (ANG,DEG)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           1.8785638       0.9940932
     2 STRETCH     2    1                           1.8785638       0.9940932
     3 BEND        2    1    3                      1.7639585     101.0673787

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 O   
 H        1   0.9940932
 H        1   0.9940932    2   101.0673787

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    O              H              H         

  1  O               0.0000000      0.9940932 *    0.9940932 *  
  2  H               0.9940932 *    0.0000000      1.5348769 *  
  3  H               0.9940932 *    1.5348769 *    0.0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      0.03 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.04 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     78.13%,  TOTAL =     102.04%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =                 141
          1 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     102.04%

 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  0   -72.743135839   -72.743135839   0.021164835   0.000000000
   2  1  0   -72.743727016    -0.000591177   0.003396615   0.000000000
   3  2  0   -72.743735099    -0.000008083   0.001201925   0.000000000
   4  3  0   -72.743736048    -0.000000949   0.000440936   0.000000000
   5  0  0   -72.743736220    -0.000000173   0.000348727   0.000000000
   6  1  0   -72.743736261    -0.000000040   0.000005218   0.000000000
   7  2  0   -72.743736261     0.000000000   0.000001662   0.000000000

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       0.0 SECONDS (       0.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL ENERGY IS      -72.7437362606 AFTER   7 ITERATIONS
 ...... END OF RHF CALCULATION ......

 CPU        TIME:   STEP =      0.03 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    312.50%,  TOTAL =     106.25%
 ..... END OF 1-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     106.25%

 ...... END OF 2-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     106.25%

          NSERCH=  1     ENERGY=     -72.7437363

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
 --------------------------------------------------------------
  1  O            8.0     0.0000000     0.0000000     0.0144980
  2  H            1.0    -0.0032784     0.0000000    -0.0072490
  3  H            1.0     0.0032784     0.0000000    -0.0072490


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -            COORDINATE        GRADIENT
 NO.     TYPE      I    J    K    L    M    N       (ANG,DEG)     (H/B,H/RAD)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           0.9940932      -0.0020767
     2 STRETCH     2    1                           0.9940932      -0.0020767
     3 BEND        2    1    3                    101.0673787       0.0144275

          MAXIMUM GRADIENT =  0.0144275    RMS GRADIENT = 0.0085005
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0249876643
          PREDICTED ENERGY CHANGE WAS  -0.0330602283 RATIO=  0.756
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH         =   0.076812
          RADIUS OF STEP TAKEN=   0.07681  CURRENT TRUST RADIUS=   0.42426
          TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
          THE ROOT MEAN SQUARE ERROR IN ITERATION   1 IS   0.00130526
          THE ROOT MEAN SQUARE ERROR IN ITERATION   2 IS   0.00000036
          THE ROOT MEAN SQUARE ERROR IN ITERATION   3 IS   0.00000000
1NSERCH=   2

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0743623557
 H           1.0   0.7481424587   0.0000000000   0.5900921224

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0743623557
 H           1.0  -0.7481424587   0.0000000000   0.5900921224
 H           1.0   0.7481424587   0.0000000000   0.5900921224


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -              COORDINATE      COORDINATE
 NO.     TYPE      I    J    K    L    M    N        (BOHR,RAD)       (ANG,DEG)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           1.8908754       1.0006083
     2 STRETCH     2    1                           1.8908754       1.0006083
     3 BEND        2    1    3                      1.6891461      96.7809435

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 O   
 H        1   1.0006083
 H        1   1.0006083    2    96.7809435

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    O              H              H         

  1  O               0.0000000      1.0006083 *    1.0006083 *  
  2  H               1.0006083 *    0.0000000      1.4962849 *  
  3  H               1.0006083 *    1.4962849 *    0.0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     104.17%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =                 141
          1 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     104.17%

 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  0   -72.743751671   -72.743751671   0.015975816   0.000000000
   2  1  0   -72.743893337    -0.000141665   0.005357245   0.000000000
   3  2  0   -72.743913639    -0.000020303   0.002162584   0.000000000
   4  3  0   -72.743917326    -0.000003686   0.000906708   0.000000000
   5  0  0   -72.743918020    -0.000000694   0.000714697   0.000000000
   6  1  0   -72.743918183    -0.000000163   0.000012787   0.000000000
   7  2  0   -72.743918183     0.000000000   0.000003862   0.000000000
   8  3  0   -72.743918183     0.000000000   0.000001284   0.000000000

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       0.0 SECONDS (       0.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL ENERGY IS      -72.7439181827 AFTER   8 ITERATIONS
 ...... END OF RHF CALCULATION ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     102.16%
 ..... END OF 1-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     102.16%

 ...... END OF 2-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     102.16%

          NSERCH=  2     ENERGY=     -72.7439182

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
 --------------------------------------------------------------
  1  O            8.0     0.0000000     0.0000000    -0.0122821
  2  H            1.0     0.0004372     0.0000000     0.0061410
  3  H            1.0    -0.0004372     0.0000000     0.0061410


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -            COORDINATE        GRADIENT
 NO.     TYPE      I    J    K    L    M    N       (ANG,DEG)     (H/B,H/RAD)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           1.0006083       0.0037511
     2 STRETCH     2    1                           1.0006083       0.0037511
     3 BEND        2    1    3                     96.7809435      -0.0092311

          MAXIMUM GRADIENT =  0.0092311    RMS GRADIENT = 0.0061469
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0001819221
          PREDICTED ENERGY CHANGE WAS  -0.0005652453 RATIO=  0.322
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH         =   0.031258
          RADIUS OF STEP TAKEN=   0.03126  CURRENT TRUST RADIUS=   0.07681
          TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
          THE ROOT MEAN SQUARE ERROR IN ITERATION   1 IS   0.00020390
          THE ROOT MEAN SQUARE ERROR IN ITERATION   2 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION   3 IS   0.00000000
1NSERCH=   3

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0728303945
 H           1.0   0.7547234902   0.0000000000   0.5779354579

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0728303945
 H           1.0  -0.7547234902   0.0000000000   0.5779354579
 H           1.0   0.7547234902   0.0000000000   0.5779354579


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -              COORDINATE      COORDINATE
 NO.     TYPE      I    J    K    L    M    N        (BOHR,RAD)       (ANG,DEG)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           1.8831987       0.9965459
     2 STRETCH     2    1                           1.8831987       0.9965459
     3 BEND        2    1    3                      1.7184583      98.4604089

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 O   
 H        1   0.9965459
 H        1   0.9965459    2    98.4604089

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    O              H              H         

  1  O               0.0000000      0.9965459 *    0.9965459 *  
  2  H               0.9965459 *    0.0000000      1.5094470 *  
  3  H               0.9965459 *    1.5094470 *    0.0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      0.03 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     108.17%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =                 141
          1 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     106.13%

 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  0   -72.744047498   -72.744047498   0.006969149   0.000000000
   2  1  0   -72.744073972    -0.000026474   0.002277637   0.000000000
   3  2  0   -72.744077732    -0.000003760   0.000934918   0.000000000
   4  3  0   -72.744078416    -0.000000685   0.000392258   0.000000000
   5  0  0   -72.744078545    -0.000000129   0.000306869   0.000000000
   6  1  0   -72.744078575    -0.000000030   0.000004558   0.000000000
   7  2  0   -72.744078575     0.000000000   0.000001391   0.000000000
   8  3  0   -72.744078575     0.000000000   0.000000466   0.000000000

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       0.0 SECONDS (       0.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL ENERGY IS      -72.7440785748 AFTER   8 ITERATIONS
 ...... END OF RHF CALCULATION ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     104.17%
 ..... END OF 1-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     104.17%

 ...... END OF 2-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.5 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     104.17%

          NSERCH=  3     ENERGY=     -72.7440786

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
 --------------------------------------------------------------
  1  O            8.0     0.0000000     0.0000000     0.0005301
  2  H            1.0     0.0002869     0.0000000    -0.0002651
  3  H            1.0    -0.0002869     0.0000000    -0.0002651


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -            COORDINATE        GRADIENT
 NO.     TYPE      I    J    K    L    M    N       (ANG,DEG)     (H/B,H/RAD)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           0.9965459      -0.0003904
     2 STRETCH     2    1                           0.9965459      -0.0003904
     3 BEND        2    1    3                     98.4604089       0.0000252

          MAXIMUM GRADIENT =  0.0003904    RMS GRADIENT = 0.0003191
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0001603921
          PREDICTED ENERGY CHANGE WAS  -0.0001640873 RATIO=  0.977
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH         =   0.001041
          RADIUS OF STEP TAKEN=   0.00104  CURRENT TRUST RADIUS=   0.06252
          TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
          THE ROOT MEAN SQUARE ERROR IN ITERATION   1 IS   0.00000003
          THE ROOT MEAN SQUARE ERROR IN ITERATION   2 IS   0.00000000
1NSERCH=   4

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0728617633
 H           1.0   0.7549951751   0.0000000000   0.5781843807

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0728617633
 H           1.0  -0.7549951751   0.0000000000   0.5781843807
 H           1.0   0.7549951751   0.0000000000   0.5781843807


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -              COORDINATE      COORDINATE
 NO.     TYPE      I    J    K    L    M    N        (BOHR,RAD)       (ANG,DEG)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           1.8839334       0.9969347
     2 STRETCH     2    1                           1.8839334       0.9969347
     3 BEND        2    1    3                      1.7183884      98.4564020

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 O   
 H        1   0.9969347
 H        1   0.9969347    2    98.4564020

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    O              H              H         

  1  O               0.0000000      0.9969347 *    0.9969347 *  
  2  H               0.9969347 *    0.0000000      1.5099904 *  
  3  H               0.9969347 *    1.5099904 *    0.0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     102.27%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =                 141
          1 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     102.27%

 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  0   -72.744078759   -72.744078759   0.000211224   0.000000000
   2  1  0   -72.744078786    -0.000000027   0.000045918   0.000000000
   3  2  0   -72.744078788    -0.000000002   0.000022838   0.000000000
   4  3  0   -72.744078788     0.000000000   0.000009340   0.000000000
   5  4  0   -72.744078788     0.000000000   0.000004125   0.000000000

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       0.0 SECONDS (       0.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL ENERGY IS      -72.7440787883 AFTER   5 ITERATIONS
 ...... END OF RHF CALCULATION ......

 CPU        TIME:   STEP =      0.03 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    312.50%,  TOTAL =     106.03%
 ..... END OF 1-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     106.03%

 ...... END OF 2-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     106.03%

          NSERCH=  4     ENERGY=     -72.7440788

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
 --------------------------------------------------------------
  1  O            8.0     0.0000000     0.0000000    -0.0000945
  2  H            1.0    -0.0000958     0.0000000     0.0000472
  3  H            1.0     0.0000958     0.0000000     0.0000472


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -            COORDINATE        GRADIENT
 NO.     TYPE      I    J    K    L    M    N       (ANG,DEG)     (H/B,H/RAD)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           0.9969347       0.0001034
     2 STRETCH     2    1                           0.9969347       0.0001034
     3 BEND        2    1    3                     98.4564020       0.0000504

          MAXIMUM GRADIENT =  0.0001034    RMS GRADIENT = 0.0000893
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS  -0.0000002135
          PREDICTED ENERGY CHANGE WAS  -0.0000002877 RATIO=  0.742
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH         =   0.000245
          RADIUS OF STEP TAKEN=   0.00025  CURRENT TRUST RADIUS=   0.05000
          TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
          THE ROOT MEAN SQUARE ERROR IN ITERATION   1 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION   2 IS   0.00000000
1NSERCH=   5

 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0728615874
 H           1.0   0.7548938469   0.0000000000   0.5781829847

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0728615874
 H           1.0  -0.7548938469   0.0000000000   0.5781829847
 H           1.0   0.7548938469   0.0000000000   0.5781829847


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -              COORDINATE      COORDINATE
 NO.     TYPE      I    J    K    L    M    N        (BOHR,RAD)       (ANG,DEG)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           1.8837865       0.9968569
     2 STRETCH     2    1                           1.8837865       0.9968569
     3 BEND        2    1    3                      1.7182580      98.4489321

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 O   
 H        1   0.9968569
 H        1   0.9968569    2    98.4489321

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    O              H              H         

  1  O               0.0000000      0.9968569 *    0.9968569 *  
  2  H               0.9968569 *    0.0000000      1.5097877 *  
  3  H               0.9968569 *    1.5097877 *    0.0000000    

  * ... LESS THAN  3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     106.03%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =                 141
          1 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     104.17%

 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  0   -72.744078806   -72.744078806   0.000016228   0.000000000
   2  1  0   -72.744078807     0.000000000   0.000003107   0.000000000
   3  2  0   -72.744078807     0.000000000   0.000000720   0.000000000

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       0.0 SECONDS (       0.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL ENERGY IS      -72.7440788067 AFTER   3 ITERATIONS
 ...... END OF RHF CALCULATION ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     104.17%
 ..... END OF 1-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     104.17%

 ...... END OF 2-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     102.37%

          NSERCH=  5     ENERGY=     -72.7440788

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
 --------------------------------------------------------------
  1  O            8.0     0.0000000     0.0000000    -0.0000008
  2  H            1.0     0.0000008     0.0000000     0.0000004
  3  H            1.0    -0.0000008     0.0000000     0.0000004


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -            COORDINATE        GRADIENT
 NO.     TYPE      I    J    K    L    M    N       (ANG,DEG)     (H/B,H/RAD)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           0.9968569      -0.0000003
     2 STRETCH     2    1                           0.9968569      -0.0000003
     3 BEND        2    1    3                     98.4489321      -0.0000015

          MAXIMUM GRADIENT =  0.0000015    RMS GRADIENT = 0.0000009
1     ***** EQUILIBRIUM GEOMETRY LOCATED *****

 cc-pVTZ TEST                                                                    
 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0728615874
 H           1.0   0.7548938469   0.0000000000   0.5781829847

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM   CHARGE       X              Y              Z
 ------------------------------------------------------------
 O           8.0   0.0000000000   0.0000000000  -0.0728615874
 H           1.0  -0.7548938469   0.0000000000   0.5781829847
 H           1.0   0.7548938469   0.0000000000   0.5781829847


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                          - - ATOMS - -              COORDINATE      COORDINATE
 NO.     TYPE      I    J    K    L    M    N        (BOHR,RAD)       (ANG,DEG)
 ------------------------------------------------------------------------------
     1 STRETCH     3    1                           1.8837865       0.9968569
     2 STRETCH     2    1                           1.8837865       0.9968569
     3 BEND        2    1    3                      1.7182580      98.4489321

 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 O   
 H        1   0.9968569
 H        1   0.9968569    2    98.4489321

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    O              H              H         

  1  O               0.0000000      0.9968569 *    0.9968569 *  
  2  H               0.9968569 *    0.0000000      1.5097877 *  
  3  H               0.9968569 *    1.5097877 *    0.0000000    

  * ... LESS THAN  3.000


          NUCLEAR ENERGY    =        8.8440294732
          ELECTRONIC ENERGY =      -81.5881082799
          TOTAL ENERGY      =      -72.7440788067

          ------------------
          MOLECULAR ORBITALS
          ------------------

                      1          2          3          4          5
                  -19.6002    -1.2283    -0.5699    -0.4327    -0.3561
                     A1         A1         B1         A1         B2  
    1  O   1  S   0.986313  -0.267123   0.000000   0.133727   0.000000
    2  O   1  S   0.053449   0.829268   0.000000  -0.569075   0.000000
    3  O   1  X   0.000000   0.000000   0.598341   0.000000   0.000000
    4  O   1  Y   0.000000   0.000000   0.000000   0.000000   1.000000
    5  O   1  Z   0.007245   0.118952   0.000000   0.732926   0.000000
    6  H   2  S  -0.011848   0.173206  -0.465873   0.312391   0.000000
    7  H   3  S  -0.011848   0.173206   0.465873   0.312391   0.000000

                      6          7
                    0.6176     0.7239
                     A1         B1  
    1  O   1  S  -0.157048   0.000000
    2  O   1  S   0.803888   0.000000
    3  O   1  X   0.000000   0.956863
    4  O   1  Y   0.000000   0.000000
    5  O   1  Z   0.783266   0.000000
    6  H   2  S  -0.748526   0.795043
    7  H   3  S  -0.748526  -0.795043


                         ------------------------------
                         properties for the RHF density
                         ------------------------------

          -----------------
          ENERGY COMPONENTS
          -----------------

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =    -118.8016961130
                TWO ELECTRON ENERGY =      37.2135878331
           NUCLEAR REPULSION ENERGY =       8.8440294732
                                      ------------------
                       TOTAL ENERGY =     -72.7440788067

 ELECTRON-ELECTRON POTENTIAL ENERGY =      37.2135878331
  NUCLEUS-ELECTRON POTENTIAL ENERGY =    -190.5320282740
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =       8.8440294732
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -144.4744109677
               TOTAL KINETIC ENERGY =      71.7303321610
                 VIRIAL RATIO (V/T) =       2.0141327471

  ...... PI ENERGY ANALYSIS ......

 ENERGY ANALYSIS:
            FOCK ENERGY=    -44.3745216038
          BARE H ENERGY=   -118.8016961130
     ELECTRONIC ENERGY =    -81.5881088584
         KINETIC ENERGY=     71.7303321610
          N-N REPULSION=      8.8440294732
           TOTAL ENERGY=    -72.7440793852
        SIGMA PART(1+2)=    -73.9479134569
               (K,V1,2)=     66.8311268835   -171.0646445911     30.2856042507
           PI PART(1+2)=     -7.6401954015
               (K,V1,2)=      4.8992052775    -19.4673836829      6.9279830039
  SIGMA SKELETON, ERROR=    -65.1038839837      0.0000000000
             MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
 ...... END OF PI ENERGY ANALYSIS ......

          ---------------------------------------
          MULLIKEN AND LOWDIN POPULATION ANALYSES
          ---------------------------------------

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             2.002657   1.583534   1.032480   1.595540   2.000000
    2            -0.001329   0.208233   0.483760   0.202230   0.000000
    3            -0.001329   0.208233   0.483760   0.202230   0.000000

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  O   1  S     1.99437     1.99265
              2  O   1  S     1.84033     1.71489
              3  O   1  X     1.03248     1.06403
              4  O   1  Y     2.00000     2.00000
              5  O   1  Z     1.34703     1.36426
              6  H   2  S     0.89289     0.93208
              7  H   3  S     0.89289     0.93208

          ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
          (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

             1           2           3

    1    7.7181592
    2    0.2480259   0.6895331
    3    0.2480259  -0.0446645   0.6895331

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 O             8.214211   -0.214211         8.135834   -0.135834
    2 H             0.892895    0.107105         0.932083    0.067917
    3 H             0.892895    0.107105         0.932083    0.067917

          -------------------------------
          BOND ORDER AND VALENCE ANALYSIS     BOND ORDER THRESHOLD=0.050
          -------------------------------

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  0.997  0.983        1   3  0.997  0.983

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 O                 1.966       1.966       0.000
    2 H                 0.989       0.989       0.000
    3 H                 0.989       0.989       0.000

          ---------------------
          ELECTROSTATIC MOMENTS
          ---------------------

 POINT   1           X           Y           Z (BOHR)    CHARGE
                 0.000000    0.000000    0.000000        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
     0.000000    0.000000    1.440727    1.440727
 ...... END OF PROPERTY EVALUATION ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     102.37%
 ......END OF NBO ANALYSIS......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     102.37%
  $VIB   
          IVIB=   0 IATOM=   0 ICOORD=   0 E=      -72.7440788067
  2.214446453E-33-3.081487911E-33-8.199520143E-07 7.809885320E-07-9.564035185E-23
  4.099763410E-07-7.809885320E-07 3.081487911E-33 4.099763410E-07
  0.000000000E+00 1.198937236E-17 1.440727322E+00
 ......END OF GEOMETRY SEARCH......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.6 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =     102.37%
      197289 WORDS OF    DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY 19:33:18 LT  14-JAN-2005
